Transport properties of APdCu(Se2)(Se3) (A = K and Rb): new quaternary copper palladium polyselenides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922652" target="_blank" >RIV/49777513:23640/14:43922652 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c4ra02465f" target="_blank" >http://dx.doi.org/10.1039/c4ra02465f</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c4ra02465f" target="_blank" >10.1039/c4ra02465f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Transport properties of APdCu(Se2)(Se3) (A = K and Rb): new quaternary copper palladium polyselenides

Popis výsledku v původním jazyce

The electronic structure, effective mass, optical properties and electrical transport oefficients of APdCu(Se2)(Se3) (where A = K and Rb), a new quaternary copper palladium polyselenide, were investigated using a density functional theory calculation within a generalized gradient approximation (GGA) plus the Hubbard term (U) (GGA + U). The electronic band structure shows that the calculated compounds have a direct band gap. From the partial density of states we found that, at an energy of -5.0 eV: (1) the Pd-s state strongly hybridizes with the Se-p state; (2) near the Fermi level the Se-p state hybridizes with the Cu-p state; and (3) at the lower conduction band the Pd-s state forms a strong hybridization with the Cu-s state. The investigation of electronic charge density shows that the Pd-Se and Cu-Se atoms form weak covalent bonds and have strong ionicity, whereas the K/Pd atoms exhibit pure ionic bonding. We also calculated the dielectric function, refractive index, extinction coef

Název v anglickém jazyce

Transport properties of APdCu(Se2)(Se3) (A = K and Rb): new quaternary copper palladium polyselenides

Popis výsledku anglicky

The electronic structure, effective mass, optical properties and electrical transport oefficients of APdCu(Se2)(Se3) (where A = K and Rb), a new quaternary copper palladium polyselenide, were investigated using a density functional theory calculation within a generalized gradient approximation (GGA) plus the Hubbard term (U) (GGA + U). The electronic band structure shows that the calculated compounds have a direct band gap. From the partial density of states we found that, at an energy of -5.0 eV: (1) the Pd-s state strongly hybridizes with the Se-p state; (2) near the Fermi level the Se-p state hybridizes with the Cu-p state; and (3) at the lower conduction band the Pd-s state forms a strong hybridization with the Cu-s state. The investigation of electronic charge density shows that the Pd-Se and Cu-Se atoms form weak covalent bonds and have strong ionicity, whereas the K/Pd atoms exhibit pure ionic bonding. We also calculated the dielectric function, refractive index, extinction coef

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

RSC Advances

ISSN

2046-2069

e-ISSN

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Svazek periodika

4

Číslo periodika v rámci svazku

39

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

20102-20113

Kód UT WoS článku

000336079200007

EID výsledku v databázi Scopus

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